methyl (Z)-2-amino-5-fluoro-6-(fluoromethyl)-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate

C12H17F2N3O4 — CID 142125228

IUPACmethyl (Z)-2-amino-5-fluoro-6-(fluoromethyl)-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate
SMILESCOC(=O)C(N)CC/C(F)=C(/CF)Cn1c(C)noc1=O
InChIInChI=1S/C12H17F2N3O4/c1-7-16-21-12(19)17(7)6-8(5-13)9(14)3-4-10(15)11(18)20-2/h10H,3-6,15H2,1-2H3/b9-8+
InChIKeyYYHQBXJHDKLWDU-CMDGGOBGSA-N
MW305.28 g/mol
LogP0.62
Rot. Bonds7

About methyl (Z)-2-amino-5-fluoro-6-(fluoromethyl)-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate

methyl (Z)-2-amino-5-fluoro-6-(fluoromethyl)-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate (PubChem CID 142125228) has the molecular formula C12H17F2N3O4 and a molecular weight of 305.28 g/mol. Its IUPAC name is methyl (Z)-2-amino-5-fluoro-6-(fluoromethyl)-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-amino-5-fluoro-6-(fluoromethyl)-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate
PubChem CID142125228
Molecular FormulaC12H17F2N3O4
Molecular Weight305.28 g/mol
Exact Mass305.12
IUPAC Namemethyl (Z)-2-amino-5-fluoro-6-(fluoromethyl)-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate
SMILESCOC(=O)C(N)CC/C(F)=C(/CF)Cn1c(C)noc1=O
InChIInChI=1S/C12H17F2N3O4/c1-7-16-21-12(19)17(7)6-8(5-13)9(14)3-4-10(15)11(18)20-2/h10H,3-6,15H2,1-2H3/b9-8+
InChIKeyYYHQBXJHDKLWDU-CMDGGOBGSA-N
XLogP0.62
TPSA100.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-amino-5-fluoro-6-(fluoromethyl)-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate?
The IUPAC name of methyl (Z)-2-amino-5-fluoro-6-(fluoromethyl)-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate (CID 142125228) is methyl (Z)-2-amino-5-fluoro-6-(fluoromethyl)-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate.
What is the SMILES notation for methyl (Z)-2-amino-5-fluoro-6-(fluoromethyl)-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate?
The canonical SMILES for methyl (Z)-2-amino-5-fluoro-6-(fluoromethyl)-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate is COC(=O)C(N)CC/C(F)=C(/CF)Cn1c(C)noc1=O.
What is the InChIKey of methyl (Z)-2-amino-5-fluoro-6-(fluoromethyl)-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate?
The InChIKey is YYHQBXJHDKLWDU-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H17F2N3O4/c1-7-16-21-12(19)17(7)6-8(5-13)9(14)3-4-10(15)11(18)20-2/h10H,3-6,15H2,1-2H3/b9-8+.
What are the key properties of methyl (Z)-2-amino-5-fluoro-6-(fluoromethyl)-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate?
methyl (Z)-2-amino-5-fluoro-6-(fluoromethyl)-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate has a molecular weight of 305.28 g/mol, XLogP of 0.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-amino-5-fluoro-6-(fluoromethyl)-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate is sourced from PubChem (CID 142125228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).